logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04831331

 MMsINC code: MMs03177110
Type: Neutral
Formula: C24H36O6
SMILES:   O1CCOC12CC1=CCC3C(C1(CC2)C)C(OC(=O)CC)CC(CC=C)(CO)C3O
InChI:   InChI=1/C24H36O6/c1-4-8-23(15-25)14-18(30-19(26)5-2)20-17(21(23)27)7-6-16-13-24(28-11-12-29-24)10-9-22(16,20)3/h4,6,17-18,20-21,25,27H,1,5,7-15H2,2-3H3/t17-,18-,20-,21+,22+,23-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=140.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.546 g/mol  logS: -3.00422  SlogP: 3.1234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118999  Sterimol/B1: 2.45937  Sterimol/B2: 3.85939  Sterimol/B3: 3.86885
  Sterimol/B4: 10.922  Sterimol/L: 16.4532 
 
 Surface and Volume Properties
  Accessible surface: 648.46  Positive charged surface: 490.694  Negative charged surface: 157.766  Volume: 409.25
  Hydrophobic surface: 474.114  Hydrophilic surface: 174.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.